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PUBCHEM-ZINC06051150

 MMsINC code: MMs03515646
Type: Neutral
Formula: C18H21NO4S
SMILES:   s1c2c(cccc2)c(C(OCCCC)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C18H21NO4S/c1-2-3-10-23-18(21)15-12-7-4-5-9-14(12)24-17(15)19-16(20)13-8-6-11-22-13/h4-5,7,9,13H,2-3,6,8,10-11H2,1H3,(H,19,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=80.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -5.51961  SlogP: 3.9757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638497  Sterimol/B1: 2.37573  Sterimol/B2: 2.44396  Sterimol/B3: 4.7951
  Sterimol/B4: 12.5719  Sterimol/L: 14.399 
 
 Surface and Volume Properties
  Accessible surface: 625.115  Positive charged surface: 402.102  Negative charged surface: 217.545  Volume: 325.625
  Hydrophobic surface: 525.251  Hydrophilic surface: 99.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.